[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone

C30H27FN4O2S — CID 54582742

IUPAC[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2cccc(CN3CCCC3)c2)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIInChI=1S/C30H27FN4O2S/c31-23-9-4-10-26(36)29(23)25-17-24(22-8-5-13-32-18-22)33-35(25)30(37)28-12-11-27(38-28)21-7-3-6-20(16-21)19-34-14-1-2-15-34/h3-13,16,18,25,36H,1-2,14-15,17,19H2
InChIKeyWNJWWZITNLSOTM-UHFFFAOYSA-N
MW526.64 g/mol
LogP6.24
Rot. Bonds6

About [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone

[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone (PubChem CID 54582742) has the molecular formula C30H27FN4O2S and a molecular weight of 526.64 g/mol. Its IUPAC name is [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone
PubChem CID54582742
Molecular FormulaC30H27FN4O2S
Molecular Weight526.64 g/mol
Exact Mass526.18
IUPAC Name[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2cccc(CN3CCCC3)c2)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIInChI=1S/C30H27FN4O2S/c31-23-9-4-10-26(36)29(23)25-17-24(22-8-5-13-32-18-22)33-35(25)30(37)28-12-11-27(38-28)21-7-3-6-20(16-21)19-34-14-1-2-15-34/h3-13,16,18,25,36H,1-2,14-15,17,19H2
InChIKeyWNJWWZITNLSOTM-UHFFFAOYSA-N
XLogP6.24
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone?
The IUPAC name of [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone (CID 54582742) is [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone.
What is the SMILES notation for [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone?
The canonical SMILES for [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone is O=C(c1ccc(-c2cccc(CN3CCCC3)c2)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F.
What is the InChIKey of [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone?
The InChIKey is WNJWWZITNLSOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2S/c31-23-9-4-10-26(36)29(23)25-17-24(22-8-5-13-32-18-22)33-35(25)30(37)28-12-11-27(38-28)21-7-3-6-20(16-21)19-34-14-1-2-15-34/h3-13,16,18,25,36H,1-2,14-15,17,19H2.
What are the key properties of [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone?
[3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone has a molecular weight of 526.64 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-6-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]thiophen-2-yl]methanone is sourced from PubChem (CID 54582742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).